4IA

4-propan-2-ylbenzoic acid

Created:	2016-06-08
Last modified:	2018-02-07

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2 entries where 4IA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	24
Aromatic Bond Count	6

2D diagram of 4IA

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Chemical Component Summary
Name	4-propan-2-ylbenzoic acid
Systematic Name (OpenEye OEToolkits)	4-propan-2-ylbenzoic acid
Formula	C₁₀ H₁₂ O₂
Molecular Weight	164.201
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)c1ccc(cc1)C(O)=O
SMILES	OpenEye OEToolkits	2.0.5	CC(C)c1ccc(cc1)C(=O)O
Canonical SMILES	CACTVS	3.385	CC(C)c1ccc(cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.5	CC(C)c1ccc(cc1)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey	InChI	1.03	CKMXAIVXVKGGFM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10820
ChEMBL	CHEMBL116158
ChEBI	CHEBI:28122

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.